[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

C25H30F3N2O5PS — CID 59384370

About [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384370) has the molecular formula C25H30F3N2O5PS and a molecular weight of 558.56 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 59384370
• Molecular Formula: C25H30F3N2O5PS
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.16
• IUPAC Name: [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCCCc3ccccc3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C25H30F3N2O5PS/c1-24(29,17-35-36(31,32)33)23-30-16-22(37-23)19-12-13-21(20(15-19)25(26,27)28)34-14-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-13,15-16H,2-3,5,8-9,14,17,29H2,1H3,(H2,31,32,33)/t24-/m0/s1
• InChIKey: ABAYVJMAHRALHQ-DEOSSOPVSA-N
• XLogP: 6.29
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 59384370) is [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCCCc3ccccc3)c(C(F)(F)F)c2)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is ABAYVJMAHRALHQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30F3N2O5PS/c1-24(29,17-35-36(31,32)33)23-30-16-22(37-23)19-12-13-21(20(15-19)25(26,27)28)34-14-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-13,15-16H,2-3,5,8-9,14,17,29H2,1H3,(H2,31,32,33)/t24-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 558.56 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).